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XCEvaluator Class Reference
Inheritance diagram for XCEvaluator:
XCEvaluatorRestricted XCEvaluatorUnrestricted

Public Member Functions

 XCEvaluator (const BasisInfoStruct &bisOrig_, const IntegralInfo &integralInfo_, const Molecule &mol_, const Dft::GridParams &gss_, std::vector< int > const &permutationHML_, const symmMatrix &dens)
 
 ~XCEvaluator ()
 

Protected Attributes

const BasisInfoStructbisOrig
 
const IntegralInfointegralInfo
 
const Moleculemol
 
const Dft::GridParamsgss
 
std::vector< int > const & permutationHML
 
int * aoMap
 
BasisInfoStructbisPermuted
 
Dft::SparsePattern * pattern
 

Constructor & Destructor Documentation

◆ XCEvaluator()

◆ ~XCEvaluator()

XCEvaluator::~XCEvaluator ( )

References aoMap, bisPermuted, and pattern.

Member Data Documentation

◆ aoMap

◆ bisOrig

const BasisInfoStruct& XCEvaluator::bisOrig
protected

Referenced by XCEvaluator().

◆ bisPermuted

BasisInfoStruct* XCEvaluator::bisPermuted
protected

◆ gss

const Dft::GridParams& XCEvaluator::gss
protected

◆ integralInfo

const IntegralInfo& XCEvaluator::integralInfo
protected

Referenced by XCEvaluator().

◆ mol

const Molecule& XCEvaluator::mol
protected

◆ pattern

◆ permutationHML


The documentation for this class was generated from the following file: